N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

C27H29FN4O2 — CID 167242427

IUPACN-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3C3CCCCC3)[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C27H29FN4O2/c1-16-7-6-8-19(15-16)26(33)29-24-23(18-11-13-20(28)14-12-18)22-17(2)31-32(25(22)30-27(24)34)21-9-4-3-5-10-21/h6-8,11-15,21,23-24H,3-5,9-10H2,1-2H3,(H,29,33)(H,30,34)/t23-,24+/m0/s1
InChIKeyDZQXIXMRSPTTQY-BJKOFHAPSA-N
MW460.55 g/mol
LogP5.03
Rot. Bonds4

About N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 167242427) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
PubChem CID167242427
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC NameN-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3C3CCCCC3)[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C27H29FN4O2/c1-16-7-6-8-19(15-16)26(33)29-24-23(18-11-13-20(28)14-12-18)22-17(2)31-32(25(22)30-27(24)34)21-9-4-3-5-10-21/h6-8,11-15,21,23-24H,3-5,9-10H2,1-2H3,(H,29,33)(H,30,34)/t23-,24+/m0/s1
InChIKeyDZQXIXMRSPTTQY-BJKOFHAPSA-N
XLogP5.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide with MolForge

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Related Compounds

N-[(4S,5S)-1,4-bis(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 167242094
N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 135558219
N-[(4S,5R)-4-(4-chlorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137269164
3-methyl-N-[(4R,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135558048
3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 155541465
N-[(4R,5S)-4-(3-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 135558049
3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 164940398
N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137084757
3-fluoro-N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-5-methylbenzamide
CID 167242199
N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane
CID 167635701
N-[(4R,5R)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137084750
3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1-phenyl-4-pyridin-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 155559182

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The IUPAC name of N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 167242427) is N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The canonical SMILES for N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3C3CCCCC3)[C@@H]2c2ccc(F)cc2)c1.
What is the InChIKey of N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The InChIKey is DZQXIXMRSPTTQY-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-16-7-6-8-19(15-16)26(33)29-24-23(18-11-13-20(28)14-12-18)22-17(2)31-32(25(22)30-27(24)34)21-9-4-3-5-10-21/h6-8,11-15,21,23-24H,3-5,9-10H2,1-2H3,(H,29,33)(H,30,34)/t23-,24+/m0/s1.
What are the key properties of N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 460.55 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 167242427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).